CID 2777846

4-[(trifluoromethyl)sulfanyl]benzaldehyde

Structural Information

Molecular Formula
C8H5F3OS
SMILES
C1=CC(=CC=C1C=O)SC(F)(F)F
InChI
InChI=1S/C8H5F3OS/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-5H
InChIKey
OPAXHVNZGUGCKW-UHFFFAOYSA-N
Compound name
4-(trifluoromethylsulfanyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

296
Patents

206.00133 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.00861 135.3
[M+Na]+ 228.99055 145.1
[M-H]- 204.99405 135.6
[M+NH4]+ 224.03515 155.0
[M+K]+ 244.96449 141.5
[M+H-H2O]+ 188.99859 127.5
[M+HCOO]- 250.99953 150.7
[M+CH3COO]- 265.01518 182.4
[M+Na-2H]- 226.97600 138.9
[M]+ 206.00078 134.1
[M]- 206.00188 134.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe